Electronic Structures and Chemical Bonding of NbS6^(-/0)Clusters  

作　　者：WANG Bin LI Qian-Qian WANG Jian-Fu HUANG Xin ZHANG Yong-Fan 

机构地区：[1]Department of Chemistry,Fuzhou University,Fuzhou 350116,China [2]Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,Xiamen 361005,China

出　　处：《Chinese Journal of Structural Chemistry》2016年第2期175-184,共10页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China(21301030,21371034 and 21373048);the Natural Science Foundation of Fujian Province for Distinguished Young Investigator(2013J06004);Foundation of Fuzhou University(2012-XY-6)

摘　　要：Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 clusters. Generalized Koopmans＇ theorem was applied to predict the vertical detachment energies and simulate the photoelectron spectra（PES）. The current study indicated that various types of sulfur ligands（i.e., S^（2-）, S^（2-）, S2^（2-） and S3^（2-）） were presented in the lowest-energy structures of Nb S6^（-/0）. The ground-state structure of Nb S6^- is shown to be Cs（~1A＇） symmetry with a terminal S^（2-）, a side-on bound S2^（2-） and a S3^（2-） ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS6^（-/0） clusters and elucidate their structural and electronic properties.Density functional theory（DFT） and coupled cluster theory（CCSD（T）） calculations were employed to investigate the structural and electronic properties of Nb S6^- and Nb S6 clusters. Generalized Koopmans＇ theorem was applied to predict the vertical detachment energies and simulate the photoelectron spectra（PES）. The current study indicated that various types of sulfur ligands（i.e., S^（2-）, S^（2-）, S2^（2-） and S3^（2-）） were presented in the lowest-energy structures of Nb S6^（-/0）. The ground-state structure of Nb S6^- is shown to be Cs（~1A＇） symmetry with a terminal S^（2-）, a side-on bound S2^（2-） and a S3^（2-） ligands. Molecular orbital analyses were performed to analyze the chemical bonding in NbS6^（-/0） clusters and elucidate their structural and electronic properties.

关 键 词：niobium sulfide cluster density functional theory（DFT） simulated photoelectron spectroscopy chemical bonding 

分 类 号：O641.1[理学—物理化学]